| 镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究 |
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| 引用本文： | 耿翠玉 王崇愚 朱弢. 镍基单晶高温合金γ/γ′（001）相界面上原子构型的分子动力学研究[J]. 物理学报, 2005, 54(3): 1320-1324 |
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| 作者姓名： | 耿翠玉 王崇愚 朱弢 |
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| 作者单位： | [1]钢铁研究总院功能材料研究所，北京100081 [2]钢铁研究总院功能材料研究所，北京100081／／清华大学物理系，北京100084／／中国科学院国际材料物理中心，沈阳110016 |
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| 基金项目： | 国家重点基础研究发展规划项目（批准号：TG2000067102）和国家自然科学基金（批准号：90306016和901041044）资助的课题. |
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| 摘 要： | 用分子动力学方法研究了镍基单晶高温合金γ/γ′（001）相界面上三种各具特征的原子堆垛结构. 能量学计算发现，存在最优构型，动力学模拟显示不同构型的界面弛豫后，在相界面上都“成对”出现刃型错配位错. 相关计算表明体系能量、界面形成能及弛豫能都依赖于界面原子堆垛特征，而几何特征则具共性，即不同原子构型的界面具有同一的应力释放模式.
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| 关 键 词： | 镍基单晶高温合金 相界面 错配位错 分子动力学模拟 |
| 收稿时间： | 2004-07-05 |
Molecular dynamics simulation of atomic configurations at γ/γ′(001）interface in Ni-based single-crystalline superalloys |
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| Geng Cui-Yu,Wang Chong-Yu,Zhu Tao. Molecular dynamics simulation of atomic configurations at γ/γ′(001）interface in Ni-based single-crystalline superalloys[J]. Acta Physica Sinica, 2005, 54(3): 1320-1324 |
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| Authors: | Geng Cui-Yu Wang Chong-Yu Zhu Tao |
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| Abstract: | In this paper, three different atomic configurations at γ/γ′（001）interface in Ni_based single_crystalline superalloys has been studied by means of molecular dynamics. The most stable atomic configuration was obtained by energetics calculation. Among the three configurations analyzed, dynamics simulation results show that a pairs of edge misfit dislocations appeared at all the relaxed interfaces. The related calculations reveal that the system energy, the interface formation energy and the relaxed energy are determined by the stacking sequence, while the geometric character of different atomic configurations is the same. That is, different atomic configurations at γ/γ′（001）interface have the same strain relief mechanism. |
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| Keywords: | Ni_based single superalloys interface misfit dislocation molecular dynamics simulation |
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